1-{2,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethan-1-one

• ChemBase ID: 312474
• Molecular Formular: C9H10N4O
• Molecular Mass: 190.2019
• Monoisotopic Mass: 190.08546096
• SMILES: n12c(nc(n2)C)ncc(c1C)C(=O)C
• Canonical SMILES: Cc1nn2c(n1)ncc(c2C)C(=O)C
• InChI: InChI=1S/C9H10N4O/c1-5-8(6(2)14)4-10-9-11-7(3)12-13(5)9/h4H,1-3H3
• InChIKey: WWUXRAWFAFPGPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethan-1-one
• IUPAC Traditional name: 1-{2,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethanone
• Synonyms: 1-(2,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone

Database IDs

• CAS Number: 727997-38-8
• MDL Number: MFCD06014876

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.52996504
• LogD (pH = 7.4): 0.5299705
• Log P: 0.5299706
• Molar Refractivity: 63.7818 cm^3
• Polarizability: 18.823116 Å^3
• Polar Surface Area: 60.15 Å^2